[2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate

C48H40F6O5S2 — CID 91468759

IUPAC[2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate
SMILESCc1cc(SC(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)OC(=O)COc1ccc(SC(C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1C
InChIInChI=1S/C48H40F6O5S2/c1-29-24-41(60-31(3)33-8-10-34(11-9-33)35-12-16-39(17-13-35)47(49,50)51)20-22-43(29)57-27-45(55)59-46(56)28-58-44-23-21-42(25-30(44)2)61-32(4)37-6-5-7-38(26-37)36-14-18-40(19-15-36)48(52,53)54/h5-26,31-32H,27-28H2,1-4H3
InChIKeyRLOHNAINKJSEPT-UHFFFAOYSA-N
MW874.96 g/mol
LogP13.91
Rot. Bonds14

About [2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate

[2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate (PubChem CID 91468759) has the molecular formula C48H40F6O5S2 and a molecular weight of 874.96 g/mol. Its IUPAC name is [2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Name[2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate
PubChem CID91468759
Molecular FormulaC48H40F6O5S2
Molecular Weight874.96 g/mol
Exact Mass874.22
IUPAC Name[2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate
SMILESCc1cc(SC(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)OC(=O)COc1ccc(SC(C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1C
InChIInChI=1S/C48H40F6O5S2/c1-29-24-41(60-31(3)33-8-10-34(11-9-33)35-12-16-39(17-13-35)47(49,50)51)20-22-43(29)57-27-45(55)59-46(56)28-58-44-23-21-42(25-30(44)2)61-32(4)37-6-5-7-38(26-37)36-14-18-40(19-15-36)48(52,53)54/h5-26,31-32H,27-28H2,1-4H3
InChIKeyRLOHNAINKJSEPT-UHFFFAOYSA-N
XLogP13.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.96
LogP ≤ 513.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-methyl-4-[(1R)-2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145984841
2-(2-Methyl-4-(2-(methylthiomethoxy)-4-(4-(trifluoromethyl)phenyl)butylthio)phenoxy)acetic acid
CID 11190685
2-(4-(2-(Benzyloxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11225910
2-[2-Methyl-4-({2-methylidene-4-[4-(trifluoromethyl)phenyl]butyl}sulfanyl)phenoxy]acetic acid
CID 11246863
2-(4-(2-Ethoxy-4-(4-(trifluoromethyl)phenyl)butylthio)-2-methylphenoxy)acetic acid
CID 11351221
2-(2-methyl-4-{[(2E)-3-phenyl-2-[4-(trifluoromethyl)phenoxymethyl]prop-2-en-1-yl]sulfanyl}phenoxy)acetic acid
CID 11352276
2-(2-Methyl-4-(3-(4-(trifluoromethyl)phenoxy)-2-((4-(trifluoromethyl)phenoxy)methyl)propylthio)phenoxy)acetic acid
CID 11490050
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-2-methylphenoxy)acetic acid
CID 22280155
2-[2-Methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 24808475
2-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44411767
2-[2-Methyl-4-[2-phenyl-1-[4-(3,4,5-trifluorophenyl)phenyl]ethyl]sulfanylphenoxy]acetic acid
CID 145982651
{4-[(Z)-4-biphenyl-4-yl-6-(4-methoxy-phenyl)-hex-2-en-5-ynylsulfanyl]-2-methyl-phenoxy}-acetic acid
CID 44432835

Frequently Asked Questions

What is the IUPAC name of [2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate?
The IUPAC name of [2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate (CID 91468759) is [2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate.
What is the SMILES notation for [2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate?
The canonical SMILES for [2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate is Cc1cc(SC(C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCC(=O)OC(=O)COc1ccc(SC(C)c2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1C.
What is the InChIKey of [2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate?
The InChIKey is RLOHNAINKJSEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40F6O5S2/c1-29-24-41(60-31(3)33-8-10-34(11-9-33)35-12-16-39(17-13-35)47(49,50)51)20-22-43(29)57-27-45(55)59-46(56)28-58-44-23-21-42(25-30(44)2)61-32(4)37-6-5-7-38(26-37)36-14-18-40(19-15-36)48(52,53)54/h5-26,31-32H,27-28H2,1-4H3.
What are the key properties of [2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate?
[2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate has a molecular weight of 874.96 g/mol, XLogP of 13.91, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-methyl-4-[1-[3-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetyl] 2-[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 91468759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).